methyl 4-(2-amino-3-cyano-6-cyclohexyl-5-methylpyridin-4-yl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 635054
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(c(nc(c2C)C2CCCCC2)N)C#N)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C)c(nc(c1C#N)N)C1CCCCC1
• InChI: InChI=1S/C18H21N5O2/c1-10-14(13-9-21-23-16(13)18(24)25-2)12(8-19)17(20)22-15(10)11-6-4-3-5-7-11/h9,11H,3-7H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: FZJGJKWPYVSLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-amino-3-cyano-6-cyclohexyl-5-methylpyridin-4-yl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-(2-amino-3-cyano-6-cyclohexyl-5-methylpyridin-4-yl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-(2-amino-3-cyano-6-cyclohexyl-5-methylpyridin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.212921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2738578
• LogD (pH = 7.4): 3.2755392
• Log P: 3.2762315
• 摩尔折射率: 95.9484 cm^3
• 极化性: 36.61166 Å^3
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.01
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4